propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H21FN2O3S — CID 2056531

IUPACpropan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C19H21FN2O3S/c1-5-14-17(23)22-16(12-6-8-13(20)9-7-12)15(18(24)25-10(2)3)11(4)21-19(22)26-14/h6-10,14,16H,5H2,1-4H3/t14-,16+/m0/s1
InChIKeyUKWVHLXSOSFSRZ-GOEBONIOSA-N
MW376.45 g/mol
LogP3.82
Rot. Bonds4

About propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2056531) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2056531
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Namepropan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(F)cc3)N2C1=O
InChIInChI=1S/C19H21FN2O3S/c1-5-14-17(23)22-16(12-6-8-13(20)9-7-12)15(18(24)25-10(2)3)11(4)21-19(22)26-14/h6-10,14,16H,5H2,1-4H3/t14-,16+/m0/s1
InChIKeyUKWVHLXSOSFSRZ-GOEBONIOSA-N
XLogP3.82
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 41079732
propan-2-yl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3319524
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535
2-methylpropyl 2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3254640
methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
ethyl (2R,5S)-2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143184
methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014667
methyl 5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4984208
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520
propan-2-yl 5-(4-iodophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4697870
propan-2-yl (2R,5R)-5-(4-bromophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056500
2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143158

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2056531) is propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(F)cc3)N2C1=O.
What is the InChIKey of propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UKWVHLXSOSFSRZ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-5-14-17(23)22-16(12-6-8-13(20)9-7-12)15(18(24)25-10(2)3)11(4)21-19(22)26-14/h6-10,14,16H,5H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2056531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).